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Tb3PrNd2

Alexandria ALEX

Alex-ID: agm017496271 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PrNd2
Alex-ID
agm017496271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.58
ų
Cell a
9.5969
Å
Cell b
9.5969
Å
Cell c
10.2620
Å
α angle
57.75
°
β angle
122.25
°
γ angle
148.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrNd2
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-56.2163
eV
Raw total energy
-56.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
16.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1201_spg12

Decomposition

Tb4Pr3Nd Tb4PrNd3

Computed at

2025-04-15 08:25:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017496271).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017496271
data_agm017496271
_cell_length_a     9.59688
_cell_length_b     9.59688
_cell_length_c     10.26204
_cell_angle_alpha  57.74884
_cell_angle_beta   122.25116
_cell_angle_gamma  148.97747
_cell_volume       405.58192
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.25112 0.74888 0.62483 1.00000
  Tb2 Tb 0.08336 0.91664 0.20581 1.00000
  Tb3 Tb 0.41751 0.58249 0.03908 1.00000
  Tb4 Tb 0.74888 0.25112 0.37517 1.00000
  Tb5 Tb 0.58249 0.41751 0.96092 1.00000
  Tb6 Tb 0.91664 0.08336 0.79419 1.00000
  Pr1 Pr 0.41557 0.58443 0.54394 1.00000
  Pr2 Pr 0.58443 0.41557 0.45606 1.00000
  Nd1 Nd 0.24894 0.75106 0.12559 1.00000
  Nd2 Nd 0.75106 0.24894 0.87441 1.00000
  Nd3 Nd 0.91635 0.08365 0.28927 1.00000
  Nd4 Nd 0.08365 0.91635 0.71073 1.00000
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